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沥青/二氧化硅复合材料界面拉伸的分子动力学模拟
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最近在做沥青和二氧化硅的界面拉拔模拟中，遇到了一个问题，就是固定底下部分沥青，拉拔二氧化硅整体。结果当二氧化硅发生二埃左右的位移时，又会被沥青的力给“扯回去”。请问一下这要怎么解决？ 这个是全部in文件： # Initialization units real boundary p p s atom_style full neighbor 0.3 bin #Dreiding potential information bond_style harmonic angle_style harmonic dihedral_style opls pair_style lj/cut/coul/cut 9.5 9.5 pair_modify mix geometric improper_style cvff special_bonds lj/coul 0.0 0.0 0.5 read_data Layer.data #Area division1 region sio2 block INF INF INF INF 62.0 INF units box region base block INF INF INF INF 70 INF units box group sio2 region sio2 group base region base group asphalt subtract all sio2 #minimization min_style cg minimize 1e-10 1e-10 5000 5000 #Equilibration Stage1 (Langevin dynamics at 500 K) velocity all create 500.0 1231 fix 1 all nve/limit 0.05 fix 2 all langevin 500.0 500.0 10.0 904297 thermo_style custom step temp press thermo 100 timestep 1 run 100000 unfix 1 unfix 2 write_data after.data1 #Equilibration Stage2 fix 1 all nvt temp 500.0 500.0 50 fix 2 all momentum 1 linear 1 1 1 reset_timestep 0 thermo_style custom step temp press thermo 100 timestep 1 run 100000 unfix 1 unfix 2 write_data after.data2 #Equilibration Stage3 fix 1 all npt temp 500.0 300.0 50 x 1 1 1000 y 1 1 1000 fix 2 all momentum 1 linear 1 1 1 reset_timestep 0 thermo_style custom step temp press thermo 100 timestep 1 run 100000 unfix 1 unfix 2 write_data after.data3 #Equilibration Stage4 fix 1 all npt temp 300.0 300.0 50 x 1 1 1000 y 1 1 1000 fix 2 all momentum 1 linear 1 1 1 reset_timestep 0 thermo_style custom step temp press epair ebond eangle edihed pxx pyy pzz lx ly lz thermo 100 timestep 1 run 100000 unfix 1 unfix 2 write_data after.data4 write_restart restart.equil #Area division2 reset_timestep 0 region lower block INF INF INF INF INF 30 units box group lower region lower group mobile subtract all sio2 lower #changebox to larger change_box all z delta 0 100 units box #Compute settings compute 1 mobile stress/atom NULL compute fzz mobile reduce sum c_1[3] compute v mobile voronoi/atom only_group compute vv mobile reduce sum c_v[1] variable sigma equal c_fzz/(c_vv*10) compute d sio2 displace/atom compute dd sio2 reduce ave c_d[3] thermo_style custom step c_dd v_sigma thermo 10 #Pull-off test velocity sio2 set 0.0 0.0 1e-4 fix 1 lower setforce 0.0 0.0 0.0 velocity lower set 0.0 0.0 0.0 fix 2 all nvt temp 300 300 50 dump 1 all atom 100 tension.xyz run 20000 |
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